dimethoxy(sulfanylidene)phosphinous acid

• ChemBase ID: 4241
• Molecular Formular: C2H7O3PS
• Molecular Mass: 142.113941
• Monoisotopic Mass: 141.98535171
• SMILES: COP(=S)(O)OC
• Canonical SMILES: COP(=S)(OC)O
• InChI: InChI=1S/C2H7O3PS/c1-4-6(3,7)5-2/h1-2H3,(H,3,7)
• InChIKey: WWJJVKAEQGGYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethoxy(sulfanylidene)phosphinous acid
• IUPAC Traditional name: dimethyl thiophosphate
• Synonyms: DIMETHYL THIOPHOSPHATE

Database IDs

• PubChem SID: 160967673; 46507923
• PubChem CID: 168140

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8595943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5629182
• LogD (pH = 7.4): -1.7477573
• Log P: 0.6256872
• Molar Refractivity: 31.6074 cm^3
• Polarizability: 13.0123205 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.32
• LOG S: -1.16
• Solubility (Water): 9.93e+00 g/l

DETAILS

DrugBank - DB04687

Drug information: experimental